3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

C17H25ClF2N2O — CID 72914257

IUPAC3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(Cc2c(F)ccc(Cl)c2F)C[C@H]1CCCO
InChIInChI=1S/C17H25ClF2N2O/c1-21(2)16-7-8-22(10-12(16)4-3-9-23)11-13-15(19)6-5-14(18)17(13)20/h5-6,12,16,23H,3-4,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyDBYPTTMURKMRJY-WBMJQRKESA-N
MW346.85 g/mol
LogP3.14
Rot. Bonds6

About 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol (PubChem CID 72914257) has the molecular formula C17H25ClF2N2O and a molecular weight of 346.85 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
PubChem CID72914257
Molecular FormulaC17H25ClF2N2O
Molecular Weight346.85 g/mol
Exact Mass346.16
IUPAC Name3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol
SMILESCN(C)[C@H]1CCN(Cc2c(F)ccc(Cl)c2F)C[C@H]1CCCO
InChIInChI=1S/C17H25ClF2N2O/c1-21(2)16-7-8-22(10-12(16)4-3-9-23)11-13-15(19)6-5-14(18)17(13)20/h5-6,12,16,23H,3-4,7-11H2,1-2H3/t12-,16+/m1/s1
InChIKeyDBYPTTMURKMRJY-WBMJQRKESA-N
XLogP3.14
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.85
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The IUPAC name of 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol (CID 72914257) is 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol.
What is the SMILES notation for 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The canonical SMILES for 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol is CN(C)[C@H]1CCN(Cc2c(F)ccc(Cl)c2F)C[C@H]1CCCO.
What is the InChIKey of 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
The InChIKey is DBYPTTMURKMRJY-WBMJQRKESA-N. The full InChI is InChI=1S/C17H25ClF2N2O/c1-21(2)16-7-8-22(10-12(16)4-3-9-23)11-13-15(19)6-5-14(18)17(13)20/h5-6,12,16,23H,3-4,7-11H2,1-2H3/t12-,16+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol?
3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol has a molecular weight of 346.85 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[(3-chloro-2,6-difluorophenyl)methyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol is sourced from PubChem (CID 72914257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).